(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride

C35H38ClN3O6 — CID 67540144

About (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride

(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride (PubChem CID 67540144) has the molecular formula C35H38ClN3O6 and a molecular weight of 632.16 g/mol. Its IUPAC name is (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride.

Molecular Properties

• Compound Name: (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride
• PubChem CID: 67540144
• Molecular Formula: C35H38ClN3O6
• Molecular Weight: 632.16 g/mol
• Exact Mass: 631.24
• IUPAC Name: (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride
• SMILES: CCC1(OC(=O)CCN2CC3CCCC3C2)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCC1)OCO3.Cl
• InChI: InChI=1S/C35H37N3O6.ClH/c1-2-35(44-31(40)9-10-37-15-20-7-4-8-21(20)16-37)25-13-27-33-24(17-38(27)34(41)22(25)12-30(35)39)32(19-5-3-6-19)23-11-28-29(43-18-42-28)14-26(23)36-33;/h11,13-14,19-21H,2-10,12,15-18H2,1H3;1H
• InChIKey: NHMPGGGQYXSANY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 99.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.16
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride?

The IUPAC name of (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride (CID 67540144) is (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride.

What is the SMILES notation for (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride?

The canonical SMILES for (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride is CCC1(OC(=O)CCN2CC3CCCC3C2)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCC1)OCO3.Cl.

What is the InChIKey of (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride?

The InChIKey is NHMPGGGQYXSANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O6.ClH/c1-2-35(44-31(40)9-10-37-15-20-7-4-8-21(20)16-37)25-13-27-33-24(17-38(27)34(41)22(25)12-30(35)39)32(19-5-3-6-19)23-11-28-29(43-18-42-28)14-26(23)36-33;/h11,13-14,19-21H,2-10,12,15-18H2,1H3;1H.

What are the key properties of (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride?

(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride has a molecular weight of 632.16 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 67540144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).